PubChemLite - 3-quinolinecarboxamide, n-[(4-chlorophenyl)methyl]-1,4-dihydro-6-[[[2-hydroxy-2-(3-hydroxy-1-azetidinyl)ethyl]methylamino]methyl]-1-methyl-4-oxo- (C25H29ClN4O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1C=CC(=C2)CN(C)CC(N3CC(C3)O)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H29ClN4O4/c1-28(15-23(32)30-12-19(31)13-30)11-17-5-8-22-20(9-17)24(33)21(14-29(22)2)25(34)27-10-16-3-6-18(26)7-4-16/h3-9,14,19,23,31-32H,10-13,15H2,1-2H3,(H,27,34)

InChIKey

HZZPPNVSYBHGMA-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(3-hydroxyazetidin-1-yl)ethyl]-methylamino]methyl]-1-methyl-4-oxoquinoline-3-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	485.19502	218.1
[M+Na]+	507.17696	221.5
[M-H]-	483.18046	223.4
[M+NH4]+	502.22156	216.8
[M+K]+	523.15090	219.8
[M+H-H2O]+	467.18500	201.1
[M+HCOO]-	529.18594	227.5
[M+CH3COO]-	543.20159	245.3
[M+Na-2H]-	505.16241	215.4
[M]+	484.18719	229.7
[M]-	484.18829	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.19502

218.1

[M+Na]+

507.17696

221.5

[M-H]-

483.18046

223.4

[M+NH4]+

502.22156

216.8

[M+K]+

523.15090

219.8

[M+H-H2O]+

467.18500

201.1

[M+HCOO]-

529.18594

227.5

[M+CH3COO]-

543.20159

245.3

[M+Na-2H]-

505.16241

215.4

[M]+

484.18719

229.7

[M]-

484.18829

229.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-quinolinecarboxamide, n-[(4-chlorophenyl)methyl]-1,4-dihydro-6-[[[2-hydroxy-2-(3-hydroxy-1-azetidinyl)ethyl]methylamino]methyl]-1-methyl-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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